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NCID-ZINC05340682

 MMsINC code: MMs02453185
Type: Neutral
Formula: C25H25NO2
SMILES:   O(C(=O)C)C1CC(N2CCc3c(C2)cccc3)Cc2c1c1c(cc2)cccc1
InChI:   InChI=1/C25H25NO2/c1-17(27)28-24-15-22(26-13-12-18-6-2-3-8-21(18)16-26)14-20-11-10-19-7-4-5-9-23(19)25(20)24/h2-11,22,24H,12-16H2,1H3/t22-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.48 g/mol  logS: -5.88715  SlogP: 5.17894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472834  Sterimol/B1: 2.3712  Sterimol/B2: 2.38942  Sterimol/B3: 4.96899
  Sterimol/B4: 9.11986  Sterimol/L: 18.461 
 
 Surface and Volume Properties
  Accessible surface: 633.745  Positive charged surface: 381.063  Negative charged surface: 241.99  Volume: 373.25
  Hydrophobic surface: 600.604  Hydrophilic surface: 33.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02453186
NCID-ZINC05340682